3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H35N3O4 — CID 135555144

IUPAC3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C28H35N3O4/c1-4-5-8-17-35-21-14-12-20(13-15-21)27-24-25(22-10-6-7-11-23(22)32)29-30-26(24)28(33)31(27)16-9-18-34-19(2)3/h6-7,10-15,19,27,32H,4-5,8-9,16-18H2,1-3H3,(H,29,30)
InChIKeyMXGDZBJVXLUOFM-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.71
Rot. Bonds12

About 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135555144) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135555144
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C28H35N3O4/c1-4-5-8-17-35-21-14-12-20(13-15-21)27-24-25(22-10-6-7-11-23(22)32)29-30-26(24)28(33)31(27)16-9-18-34-19(2)3/h6-7,10-15,19,27,32H,4-5,8-9,16-18H2,1-3H3,(H,29,30)
InChIKeyMXGDZBJVXLUOFM-UHFFFAOYSA-N
XLogP5.71
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135555144) is 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MXGDZBJVXLUOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-5-8-17-35-21-14-12-20(13-15-21)27-24-25(22-10-6-7-11-23(22)32)29-30-26(24)28(33)31(27)16-9-18-34-19(2)3/h6-7,10-15,19,27,32H,4-5,8-9,16-18H2,1-3H3,(H,29,30).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 477.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135555144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).